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    Chemistry

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    Also known as: 3218-45-9, 2-(2,3-dichlorophenyl)acetonitrile, 2,3-dichlorobenzyl cyanide, 2,3-dichlorobenzylcyanide, (2,3-dichlorophenyl)acetonitrile, Mfcd01861392
    Molecular Formula
    C8H5Cl2N
    Molecular Weight
    186.03  g/mol
    InChI Key
    CZLINJDTCHACEH-UHFFFAOYSA-N
    CAS 3218-45-9
    1 2D Structure

    CAS 3218-45-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2,3-dichlorophenyl)acetonitrile
    2.1.2 InChI
    InChI=1S/C8H5Cl2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
    2.1.3 InChI Key
    CZLINJDTCHACEH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)Cl)Cl)CC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3218-45-9

    2. 2-(2,3-dichlorophenyl)acetonitrile

    3. 2,3-dichlorobenzyl Cyanide

    4. 2,3-dichlorobenzylcyanide

    5. (2,3-dichlorophenyl)acetonitrile

    6. Mfcd01861392

    7. Benzeneacetonitrile, 2,3-dichloro-

    8. Schembl310847

    9. Dtxsid30281648

    10. (2,3-dichlorophenyl)-acetonitrile

    11. Zinc334880

    12. 2-(2,3-dichlorophenyl)-acetonitrile

    13. Akos006346221

    14. Cs-w016925

    15. As-13418

    16. Sy033298

    17. Db-030762

    18. A1636

    19. D2945

    20. Ft-0634727

    21. 218d459

    22. Aj-087/41885659

    23. J-505452

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 186.03 g/mol
    Molecular Formula C8H5Cl2N
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass184.9799046 g/mol
    Monoisotopic Mass184.9799046 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity172
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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